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CAS 2098836-50-9 AT6 molecular structure lightbox
CAS RN: 2098836-50-9

AT6

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  • Product code: starshine_CAS2098836-50-9
  • Purity/Analytical Methods: >99.0%
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2098836-50-9 / (2S,4R)-1-[(2R)-2-acetamido-3-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Standard CAS: 2098836-50-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2098836-50-9
Multi CAS
No
Molecular Formula
C48H58ClN9O7S3
Molecular Weight
1004.700000
Exact Mass
1003.330986
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOCCOCCSC(C)(C)[C@@H](C(=O)N4C[C@@H](C[C@H]4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)NC(=O)C)C7=CC=C(C=C7)Cl)C
InChI
InChI=1S/C48H58ClN9O7S3/c1-27-29(3)68-47-40(27)41(33-12-14-35(49)15-13-33)54-37(44-56-55-30(4)58(44)47)23-39(61)50-16-17-64-18-19-65-20-21-67-48(6,7)43(53-31(5)59)46(63)57-25-36(60)22-38(57)45(62)51-24-32-8-10-34(11-9-32)42-28(2)52-26-66-42/h8-15,26,36-38,43,60H,16-25H2,1-7H3,(H,50,61)(H,51,62)(H,53,59)/t36-,37+,38+,43-/m1/s1
InChIKey
ZCEIHPCVOJGWHG-TZPPCSJFSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
27
Fraction Csp3
0.46
Rotatable bonds
20
H-bond acceptors
15
H-bond donors
4
Molar refractivity
266.94
TPSA
202.26

LogP / Solubility

WLOGP
6.07
MLOGP
5.43
XLogP3
4.6
Consensus LogP
5.37
Log S (ESOL)
-8.86
Class (ESOL)
Insoluble
Log S (Ali)
-12.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.54

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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